The first-principles phase diagram of monolayer nanoconfined water

Fluctuation-induced quantum friction in nanoscale water flows

(2022) Nikita Kavokine et al.   NATURE

A complete description of thermodynamic stabilities of molecular crystals

(2022) Venkat Kapil et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Confinement-Controlled Aqueous Chemistry within Nanometric Slit Pores

(2021) Daniel Muñoz-Santiburcio et al.   CHEMICAL REVIEWS

Four Generations of High-Dimensional Neural Network Potentials

(2021) Jörg Behler   CHEMICAL REVIEWS

First-Principles Molecular Dynamics Simulations of the Spontaneous Freezing Transition of 2D Water in a Nanoslit

(2021) Jian Jiang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Machine learning potentials for complex aqueous systems made simple

(2021) Christoph Schran et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

(2020) Thomas D. Kühne et al.   JOURNAL OF CHEMICAL PHYSICS

Committee neural network potentials control generalization errors and enable active learning

(2020) Christoph Schran et al.   JOURNAL OF CHEMICAL PHYSICS

Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods

(2019) Jan Gerit Brandenburg et al.   Journal of Physical Chemistry Letters

Ab initio thermodynamics of liquid and solid water

(2019) Bingqing Cheng et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Library-Based LAMMPS Implementation of High-Dimensional Neural Network Potentials

(2019) Andreas Singraber et al.   Journal of Chemical Theory and Computation

Nanosecond X-ray diffraction of shock-compressed superionic water ice

(2019) Marius Millot et al.   NATURE

Topological quantization and gauge invariance of charge transport in liquid insulators

(2019) Federico Grasselli et al.   Nature Physics

Experimental evidence for superionic water ice using shock compression

(2018) Marius Millot et al.   Nature Physics

Fast and accurate quantum Monte Carlo for molecular crystals

(2018) Andrea Zen et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Anomalously low dielectric constant of confined water

(2018) L. Fumagalli et al.   SCIENCE

i-PI 2.0: A universal force engine for advanced molecular simulations

(2018) Venkat Kapil et al.   COMPUTER PHYSICS COMMUNICATIONS

Superheating of monolayer ice in graphene nanocapillaries

(2017) YinBo Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Dynamics and Spectroscopy of Ab Initio Liquid Water: The Interplay of Nuclear and Electronic Quantum Effects

(2017) Ondrej Marsalek et al.   Journal of Physical Chemistry Letters

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Massive radius-dependent flow slippage in carbon nanotubes

(2016) Eleonora Secchi et al.   NATURE

Molecular transport through capillaries made with atomic-scale precision

(2016) B. Radha et al.   NATURE

Two Dimensional Ice from First Principles: Structures and Phase Transitions

(2016) Ji Chen et al.   PHYSICAL REVIEW LETTERS

Structural and configurational properties of nanoconfined monolayer ice from first principles

(2016) Fabiano Corsetti et al.   Scientific Reports

Nanobubbles at GPa Pressure under Graphene

(2015) Giovanni Zamborlini et al.   NANO LETTERS

Square ice in graphene nanocapillaries

(2015) G. Algara-Siller et al.   NATURE

Water desalination using nanoporous single-layer graphene

(2015) Sumedh P. Surwade et al.   Nature Nanotechnology

Ultrahigh interlayer friction in multiwalled boron nitride nanotubes

(2014) A. Niguès et al.   NATURE MATERIALS

Determining the phase diagram of water from direct coexistence simulations: The phase diagram of the TIP4P/2005 model revisited

(2013) M. M. Conde et al.   JOURNAL OF CHEMICAL PHYSICS

Van der Waals heterostructures

(2013) A. K. Geim et al.   NATURE

A computational investigation of the phase behavior and capillary sublimation of water confined between nanoscale hydrophobic plates

(2012) Andrew L. Ferguson et al.   JOURNAL OF CHEMICAL PHYSICS

Experimental evidence of superionic conduction in H2O ice

(2012) Emiko Sugimura et al.   JOURNAL OF CHEMICAL PHYSICS

van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations

(2012) T. Björkman et al.   PHYSICAL REVIEW LETTERS

Ab initiorandom structure searching

(2011) Chris J Pickard et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Continuum variational and diffusion quantum Monte Carlo calculations

(2009) R J Needs et al.   JOURNAL OF PHYSICS-CONDENSED MATTER